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Ho11(Ni10C)6

Alexandria ALEX

Alex-ID: agm005289853 · Space group: Im-3m (#229)

Alexandria Database API

Basic Information

Formula
Ho11(Ni10C)6
Alex-ID
agm005289853
Elements
3
Sites
77
Space group
Im-3m (#229)
Crystal system
cubic
Volume
961.50
ų
Cell a
10.7694
Å
Cell b
10.7694
Å
Cell c
10.7694
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho11(Ni10C)6
Ho
11.00 · 14.3%
Ni
60.00 · 77.9%
C
6.00 · 7.8%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-0.2769
eV/atom
Corrected total energy
-474.0622
eV
Raw total energy
-474.0622
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
85.3952
Total magnetisation
2.3589
μB

Additional Information

Prototype ID

A6B11C60_0_spg229

Decomposition

HoNi5 C Ni

Computed at

2023-01-21 15:03:08.378688

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005289853).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005289853
data_agm005289853
_cell_length_a     10.76936
_cell_length_b     10.76936
_cell_length_c     10.76936
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       961.49718
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ho1 Ho 0.00000 0.00000 0.33665 1.00000
  Ho2 Ho 0.00000 0.33665 0.00000 1.00000
  Ho3 Ho 0.33665 0.00000 0.00000 1.00000
  Ho4 Ho 0.66335 0.66335 0.66335 1.00000
  Ho5 Ho 0.00000 0.00000 0.66335 1.00000
  Ho6 Ho 0.00000 0.66335 0.00000 1.00000
  Ho7 Ho 0.66335 0.00000 0.00000 1.00000
  Ho8 Ho 0.33665 0.33665 0.33665 1.00000
  Ho9 Ho 0.50000 0.50000 0.00000 1.00000
  Ho10 Ho 0.50000 0.00000 0.50000 1.00000
  Ho11 Ho 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.76725 0.41851 1.00000
  Ni2 Ni 0.23275 0.23275 0.65126 1.00000
  Ni3 Ni 0.76725 0.00000 0.41851 1.00000
  Ni4 Ni 0.00000 0.41851 0.76725 1.00000
  Ni5 Ni 0.76725 0.41851 0.00000 1.00000
  Ni6 Ni 0.23275 0.65126 0.23275 1.00000
  Ni7 Ni 0.65126 0.23275 0.23275 1.00000
  Ni8 Ni 0.41851 0.76725 0.00000 1.00000
  Ni9 Ni 0.41851 0.00000 0.76725 1.00000
  Ni10 Ni 0.34874 0.58149 0.58149 1.00000
  Ni11 Ni 0.58149 0.58149 0.34874 1.00000
  Ni12 Ni 0.58149 0.34874 0.58149 1.00000
  Ni13 Ni 0.00000 0.23275 0.58149 1.00000
  Ni14 Ni 0.76725 0.76725 0.34874 1.00000
  Ni15 Ni 0.23275 0.00000 0.58149 1.00000
  Ni16 Ni 0.00000 0.58149 0.23275 1.00000
  Ni17 Ni 0.23275 0.58149 0.00000 1.00000
  Ni18 Ni 0.76725 0.34874 0.76725 1.00000
  Ni19 Ni 0.34874 0.76725 0.76725 1.00000
  Ni20 Ni 0.58149 0.23275 0.00000 1.00000
  Ni21 Ni 0.58149 0.00000 0.23275 1.00000
  Ni22 Ni 0.65126 0.41851 0.41851 1.00000
  Ni23 Ni 0.41851 0.41851 0.65126 1.00000
  Ni24 Ni 0.41851 0.65126 0.41851 1.00000
  Ni25 Ni 0.14770 0.32007 0.46777 1.00000
  Ni26 Ni 0.67993 0.82763 0.14770 1.00000
  Ni27 Ni 0.17237 0.85230 0.32007 1.00000
  Ni28 Ni 0.85230 0.17237 0.32007 1.00000
  Ni29 Ni 0.32007 0.14770 0.46777 1.00000
  Ni30 Ni 0.82763 0.67993 0.14770 1.00000
  Ni31 Ni 0.85230 0.32007 0.17237 1.00000
  Ni32 Ni 0.32007 0.46777 0.14770 1.00000
  Ni33 Ni 0.82763 0.14770 0.67993 1.00000
  Ni34 Ni 0.14770 0.46777 0.32007 1.00000
  Ni35 Ni 0.67993 0.14770 0.82763 1.00000
  Ni36 Ni 0.17237 0.32007 0.85230 1.00000
  Ni37 Ni 0.14770 0.67993 0.82763 1.00000
  Ni38 Ni 0.32007 0.17237 0.85230 1.00000
  Ni39 Ni 0.46777 0.14770 0.32007 1.00000
  Ni40 Ni 0.14770 0.82763 0.67993 1.00000
  Ni41 Ni 0.32007 0.85230 0.17237 1.00000
  Ni42 Ni 0.46777 0.32007 0.14770 1.00000
  Ni43 Ni 0.85230 0.67993 0.53223 1.00000
  Ni44 Ni 0.67993 0.53223 0.85230 1.00000
  Ni45 Ni 0.53223 0.85230 0.67993 1.00000
  Ni46 Ni 0.85230 0.53223 0.67993 1.00000
  Ni47 Ni 0.67993 0.85230 0.53223 1.00000
  Ni48 Ni 0.53223 0.67993 0.85230 1.00000
  Ni49 Ni 0.85722 0.85722 0.00000 1.00000
  Ni50 Ni 0.14278 0.00000 0.14278 1.00000
  Ni51 Ni 0.00000 0.14278 0.14278 1.00000
  Ni52 Ni 0.14278 0.14278 0.00000 1.00000
  Ni53 Ni 0.85722 0.00000 0.85722 1.00000
  Ni54 Ni 0.00000 0.85722 0.85722 1.00000
  Ni55 Ni 0.75000 0.25000 0.50000 1.00000
  Ni56 Ni 0.75000 0.50000 0.25000 1.00000
  Ni57 Ni 0.50000 0.25000 0.75000 1.00000
  Ni58 Ni 0.25000 0.50000 0.75000 1.00000
  Ni59 Ni 0.25000 0.75000 0.50000 1.00000
  Ni60 Ni 0.50000 0.75000 0.25000 1.00000
  C1 C 0.70924 0.70924 0.00000 1.00000
  C2 C 0.29076 0.00000 0.29076 1.00000
  C3 C 0.00000 0.29076 0.29076 1.00000
  C4 C 0.29076 0.29076 0.00000 1.00000
  C5 C 0.70924 0.00000 0.70924 1.00000
  C6 C 0.00000 0.70924 0.70924 1.00000
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